Details
| Original language | English |
|---|---|
| Article number | 144308 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 150 |
| Issue number | 14 |
| Early online date | 11 Apr 2019 |
| Publication status | Published - 14 Apr 2019 |
Abstract
The rotational constants of s-trans and s-cis methyl methacrylate and methacrylic acid are determined from microwave spectra. All singly substituted heavy-atom isotopologs of the four species are measured in natural abundance. The experimental rotational constants are combined with anharmonic vibrational corrections using the Coulomb-attenuating method, Becke, three-parameter, Lee-Yang-Parr density functional with Grimme’s D3 dispersion corrections and the Becke-Johnson damping function, yielding precise semi-experimental equilibrium rotational constants. These constants are used to determine semi-experimental equilibrium structures with sub-picometer accuracy, suitable for benchmarking purposes.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Chemical Physics, Vol. 150, No. 14, 144308, 14.04.2019.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Accurate equilibrium structures of methyl methacrylate and methacrylic acid by microwave spectroscopy and dispersion corrected calculations
AU - Herbers, Sven
AU - Kraus, Peter
AU - Grabow, Jens-Uwe
N1 - Funding Information: S.H. is thankful to the molecular microwave spectroscopy group at RWTH Aachen for pointing out the error in the uncertainty calculations in XIAM.32 We would like to acknowledge the financial support from the Land Niedersachsen, the Deutsche Forschungsge-meinschaft (DFG) and the support from the cluster system team at the Leibniz University IT services (LUIS) Hannover, Germany.
PY - 2019/4/14
Y1 - 2019/4/14
N2 - The rotational constants of s-trans and s-cis methyl methacrylate and methacrylic acid are determined from microwave spectra. All singly substituted heavy-atom isotopologs of the four species are measured in natural abundance. The experimental rotational constants are combined with anharmonic vibrational corrections using the Coulomb-attenuating method, Becke, three-parameter, Lee-Yang-Parr density functional with Grimme’s D3 dispersion corrections and the Becke-Johnson damping function, yielding precise semi-experimental equilibrium rotational constants. These constants are used to determine semi-experimental equilibrium structures with sub-picometer accuracy, suitable for benchmarking purposes.
AB - The rotational constants of s-trans and s-cis methyl methacrylate and methacrylic acid are determined from microwave spectra. All singly substituted heavy-atom isotopologs of the four species are measured in natural abundance. The experimental rotational constants are combined with anharmonic vibrational corrections using the Coulomb-attenuating method, Becke, three-parameter, Lee-Yang-Parr density functional with Grimme’s D3 dispersion corrections and the Becke-Johnson damping function, yielding precise semi-experimental equilibrium rotational constants. These constants are used to determine semi-experimental equilibrium structures with sub-picometer accuracy, suitable for benchmarking purposes.
UR - http://www.scopus.com/inward/record.url?scp=85064227423&partnerID=8YFLogxK
U2 - 10.1063/1.5091693
DO - 10.1063/1.5091693
M3 - Article
C2 - 30981226
AN - SCOPUS:85064227423
VL - 150
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 14
M1 - 144308
ER -